element(s):
['C']
AFLOW prototype label:
A_oC16_65_pq
Parameter names:
['a', 'b/a', 'c/a', 'x1', 'y1', 'x2', 'y2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.2547', '2.0610619', '0.59089948', '0.18519352', '0.16660457', '0.18446938', '0.41082374']
model name:
Sim_LAMMPS_ReaxFF_AnGoddard_2015_BC__SM_389039364091_000
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'C']
representative atom coordinates = [[0.18519352 0.16660457 0. ]
[0.18446938 0.41082374 0.5 ]]
spacegroup = 65
cell = [[4.2547, 0, 0], [0, 8.7692, 0], [0, 0, 2.5141]]
=========================================
Step Time Energy fmax
BFGS: 0 16:41:19 -130.825123 9.078895
BFGS: 1 16:41:19 -132.282018 9.051156
BFGS: 2 16:41:19 -133.628206 10.057903
BFGS: 3 16:41:20 -135.038713 3.547528
BFGS: 4 16:41:20 -135.900027 3.436646
BFGS: 5 16:41:20 -136.502780 2.453699
BFGS: 6 16:41:20 -136.812762 2.931880
BFGS: 7 16:41:20 -136.812291 2.588213
BFGS: 8 16:41:21 -136.933221 1.101217
BFGS: 9 16:41:21 -136.936356 1.650990
BFGS: 10 16:41:21 -136.954517 0.169124
BFGS: 11 16:41:22 -136.956926 0.237312
BFGS: 12 16:41:22 -136.959967 0.193295
BFGS: 13 16:41:23 -136.961277 0.146475
BFGS: 14 16:41:24 -136.965278 0.220908
BFGS: 15 16:41:24 -136.967132 0.170768
BFGS: 16 16:41:25 -136.968915 0.163104
BFGS: 17 16:41:26 -136.969995 0.137186
BFGS: 18 16:41:26 -136.971852 0.213537
BFGS: 19 16:41:27 -136.973791 0.200183
BFGS: 20 16:41:27 -136.974886 0.080503
BFGS: 21 16:41:27 -136.975041 0.043057
BFGS: 22 16:41:27 -136.975074 0.028467
BFGS: 23 16:41:28 -136.975137 0.032892
BFGS: 24 16:41:28 -136.975278 0.048819
BFGS: 25 16:41:29 -136.975557 0.076258
BFGS: 26 16:41:29 -136.975905 0.076201
BFGS: 27 16:41:30 -136.976111 0.044970
BFGS: 28 16:41:30 -136.976153 0.010599
BFGS: 29 16:41:30 -136.976156 0.007262
BFGS: 30 16:41:31 -136.976157 0.000734
BFGS: 31 16:41:32 -136.976157 0.000091
BFGS: 32 16:41:32 -136.976157 0.000028
BFGS: 33 16:41:32 -136.976157 0.000010
BFGS: 34 16:41:33 -136.976157 0.000001
BFGS: 35 16:41:33 -136.976157 0.000000
BFGS: 36 16:41:33 -136.976157 0.000000
Minimization converged after 36 steps.
Maximum force component: 6.586081667086712e-10 eV/Angstrom
Maximum stress component: 3.770679727360766e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis = [[1.84426593e-01 1.66830314e-01 0.00000000e+00]
[8.15573407e-01 8.33169686e-01 1.01035688e-35]
[8.15573407e-01 1.66830314e-01 0.00000000e+00]
[1.84426593e-01 8.33169686e-01 0.00000000e+00]
[6.84426593e-01 6.66830314e-01 0.00000000e+00]
[3.15573407e-01 3.33169686e-01 0.00000000e+00]
[3.15573407e-01 6.66830314e-01 0.00000000e+00]
[6.84426593e-01 3.33169686e-01 4.48039675e-35]
[1.88811623e-01 4.10637391e-01 5.00000000e-01]
[8.11188377e-01 5.89362609e-01 5.00000000e-01]
[8.11188377e-01 4.10637391e-01 5.00000000e-01]
[1.88811623e-01 5.89362609e-01 5.00000000e-01]
[6.88811623e-01 9.10637391e-01 5.00000000e-01]
[3.11188377e-01 8.93626091e-02 5.00000000e-01]
[3.11188377e-01 9.10637391e-01 5.00000000e-01]
[6.88811623e-01 8.93626091e-02 5.00000000e-01]]
cellpar = Cell([[4.284752934096409, 3.089664762891338e-36, 0.0], [-1.0426789777607766e-35, 8.904674621832156, 0.0], [0.0, 0.0, 2.5793485892960653]])
forces = [[-6.65632484e-13 6.58608167e-10 0.00000000e+00]
[ 6.65632484e-13 -6.58608167e-10 3.97411575e-32]
[ 6.65632484e-13 6.58608167e-10 0.00000000e+00]
[-6.65632484e-13 -6.58608167e-10 0.00000000e+00]
[-6.65632484e-13 6.58608167e-10 0.00000000e+00]
[ 6.65632484e-13 -6.58608167e-10 0.00000000e+00]
[ 6.65632484e-13 6.58608167e-10 0.00000000e+00]
[-6.65632484e-13 -6.58608167e-10 0.00000000e+00]
[-4.05794852e-10 1.54005955e-10 0.00000000e+00]
[ 4.05794852e-10 -1.54005955e-10 0.00000000e+00]
[ 4.05794852e-10 1.54005955e-10 0.00000000e+00]
[-4.05794852e-10 -1.54005955e-10 -3.17929260e-32]
[-4.05794852e-10 1.54005955e-10 -3.17929260e-32]
[ 4.05794852e-10 -1.54005955e-10 0.00000000e+00]
[ 4.05794852e-10 1.54005955e-10 0.00000000e+00]
[-4.05794852e-10 -1.54005955e-10 -1.27171704e-31]]
stress = [-3.77067973e-10 -3.39274734e-10 -3.54424258e-10 0.00000000e+00
0.00000000e+00 1.27428588e-45]
energy per atom = -8.386263578544055
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0